3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide

C17H14ClNO3S2 — CID 51319186

IUPAC3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H14ClNO3S2/c1-2-24(21,22)12-9-7-11(8-10-12)19-17(20)16-15(18)13-5-3-4-6-14(13)23-16/h3-10H,2H2,1H3,(H,19,20)
InChIKeyBTXQLABAADIVPP-UHFFFAOYSA-N
MW379.89 g/mol
LogP4.60
Rot. Bonds4

About 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 51319186) has the molecular formula C17H14ClNO3S2 and a molecular weight of 379.89 g/mol. Its IUPAC name is 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID51319186
Molecular FormulaC17H14ClNO3S2
Molecular Weight379.89 g/mol
Exact Mass379.01
IUPAC Name3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
SMILESCCS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H14ClNO3S2/c1-2-24(21,22)12-9-7-11(8-10-12)19-17(20)16-15(18)13-5-3-4-6-14(13)23-16/h3-10H,2H2,1H3,(H,19,20)
InChIKeyBTXQLABAADIVPP-UHFFFAOYSA-N
XLogP4.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.89
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 31618494
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CID 55428790
3-chloro-N-[4-(prop-2-enylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3160838
N-(4-butylphenyl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4083903
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
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3-chloro-N-[4-(2-phenylethylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3312445
3-chloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-1-benzothiophene-2-carboxamide
CID 1263674
3-chloro-N-[4-(cyclohexylsulfamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1015028
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-(4-heptoxyphenyl)-1-benzothiophene-2-carboxamide
CID 4951485
3-chloro-N-[4-(cyanomethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 27163426
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide (CID 51319186) is 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide is CCS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is BTXQLABAADIVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S2/c1-2-24(21,22)12-9-7-11(8-10-12)19-17(20)16-15(18)13-5-3-4-6-14(13)23-16/h3-10H,2H2,1H3,(H,19,20).
What are the key properties of 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 379.89 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51319186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).